GENERAL INFO

Title: /vacuum/complexes hemosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 He 1 Mo 1 S 3
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1267.24930224 Eh
Zero-point correction 0.029742 Eh
Thermal correction to Energy 0.038741 Eh
Thermal correction to Enthalpy 0.039685 Eh
Thermal correction to Gibbs Free Energy -0.005284 Eh
Sum of electronic and zero-point Energies -1267.219560 Eh
Sum of electronic and thermal Energies -1267.210561 Eh
Sum of electronic and thermal Enthalpies -1267.209617 Eh
Sum of electronic and thermal Free Energies -1267.254586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -2.0164 1.3047 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5272 -46.7680 -53.2477 -0.0153 0.0039 -1.9264

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